N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide

C29H27FN2O4S — CID 161371723

About N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide

N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide (PubChem CID 161371723) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
• PubChem CID: 161371723
• Molecular Formula: C29H27FN2O4S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
• SMILES: COc1ccc(C=NNC(=O)CC2=C(C)/C(=C/c3ccc(S(C)=O)cc3)c3ccc(F)cc32)c(OC)c1
• InChI: InChI=1S/C29H27FN2O4S/c1-18-25(13-19-5-10-23(11-6-19)37(4)34)24-12-8-21(30)14-27(24)26(18)16-29(33)32-31-17-20-7-9-22(35-2)15-28(20)36-3/h5-15,17H,16H2,1-4H3,(H,32,33)/b25-13-,31-17?
• InChIKey: VQNWEUBBHWPHID-YJPXXRQWSA-N
• XLogP: 5.45
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide (CID 161371723) is N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide is COc1ccc(C=NNC(=O)CC2=C(C)/C(=C/c3ccc(S(C)=O)cc3)c3ccc(F)cc32)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The InChIKey is VQNWEUBBHWPHID-YJPXXRQWSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-18-25(13-19-5-10-23(11-6-19)37(4)34)24-12-8-21(30)14-27(24)26(18)16-29(33)32-31-17-20-7-9-22(35-2)15-28(20)36-3/h5-15,17H,16H2,1-4H3,(H,32,33)/b25-13-,31-17?.

What are the key properties of N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide has a molecular weight of 518.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide is sourced from PubChem (CID 161371723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).